This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. An enormous number of proteins have been sequenced and their structure and function have not been correctly characterized. We use homology modeling, docking and molecular-mechanics generalized Born surface area (MM-GBSA) based method to calculate relative binding energy and rank metabolite ligands. These compounds are subsequently tested in the Gerlt's lab at UIUC.